Information card for entry 7706236

Structure parameters

• Formula: C57 H92 Cl N2 O2 P2 Si Ti
• Calculated formula: C57 H92 Cl N2 O2 P2 Si Ti
• SMILES: c1(c(cccc1C(C)C)C(C)C)[N]1=C(C)C(/C(=N/c2c(cccc2C(C)C)C(C)C)C)C2(CCCCC2)O[Ti]21(Cl)OC1(CCCCC1)P([P]2(C(C)C)C(C)C)[Si](C)(C)C.c1(ccccc1)C
• Title of publication: Experimental and theoretical investigation of the reactivity of [(BDI*)Ti(Cl){η²-P(SiMe₃)-P<i>i</i>Pr₂}] towards selected ketones.
• Authors of publication: Ziółkowska, Aleksandra; Szynkiewicz, Natalia; Ponikiewski, Łukasz
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 1390 - 1401
• a: 9.9965 ± 0.0008 Å
• b: 10.3489 ± 0.0008 Å
• c: 28.541 ± 0.003 Å
• α: 100.401 ± 0.007°
• β: 93.628 ± 0.009°
• γ: 96.455 ± 0.006°
• Cell volume: 2875.1 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1573
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No